GENERAL INFO

Title: 000260061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN4OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1769.64825027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 5.0614 0.8657 5.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6617 -137.3564 -147.1951 19.7618 -8.9278 -5.4484

JOB |

Energies

Energy Value Units
SCF Done: -1769.64824836 Eh
Zero-point correction 0.282913 Eh
Thermal correction to Energy 0.303400 Eh
Thermal correction to Enthalpy 0.304345 Eh
Thermal correction to Gibbs Free Energy 0.230529 Eh
Sum of electronic and zero-point Energies -1769.365335 Eh
Sum of electronic and thermal Energies -1769.344848 Eh
Sum of electronic and thermal Enthalpies -1769.343904 Eh
Sum of electronic and thermal Free Energies -1769.417719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4452 5.1159 0.0471 5.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1076 -143.9221 -143.0993 22.0310 -10.6858 -6.6538

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